Ethoprophos_CONF397_gas

Title:	Ethoprophos_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384026
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF397_gas
S	1.643844	0.116076	-1.095331
S	-0.839216	0.271466	1.187093
P	-0.149187	-0.747758	-0.498464
O	0.266592	-2.136227	0.191611
O	-1.073998	-0.821688	-1.646619
C	2.638830	0.119009	0.446238
C	-1.184810	1.906573	0.436784
C	2.702899	1.480113	1.116588
C	-2.474155	1.981937	-0.364665
C	3.334415	2.559471	0.251930
C	-3.719794	1.675802	0.449365
C	-0.521720	-3.317566	-0.025331
C	-1.807011	-3.298776	0.771078
H	3.633529	-0.210891	0.141590
H	2.248268	-0.639475	1.123161
H	-0.320711	2.187318	-0.168942
H	-1.215509	2.589738	1.287664
H	1.698561	1.774895	1.426719
H	3.281799	1.361929	2.037524
H	-2.537870	2.996727	-0.768269
H	-2.408920	1.312538	-1.221982
H	2.758122	2.733104	-0.657487
H	4.348804	2.287710	-0.045608
H	3.392454	3.505662	0.789204
H	-3.702675	0.654143	0.828923
H	-4.616091	1.785710	-0.160119
H	-3.816767	2.348256	1.303902
H	0.118611	-4.141853	0.286868
H	-0.727023	-3.436649	-1.090676
H	-1.615334	-3.152090	1.833664
H	-2.478291	-2.511423	0.428744
H	-2.324326	-4.251033	0.650218

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.077840
S1	C6	1.834786
S2	C7	1.831932
S2	P3	2.087118
P3	O4	1.605279
P3	O5	1.476144
O4	C12	1.436684
C6	H15	1.089064
C6	H14	1.091362
C6	C8	1.518578
C7	H17	1.091629
C7	C9	1.520004
C7	H16	1.091966
C8	H19	1.094174
C8	C10	1.520349
C8	H18	1.091683
C9	H21	1.089653
C9	H20	1.093963
C9	C11	1.519204
C10	H24	1.089637
C10	H22	1.090551
C10	H23	1.091498
C11	H27	1.091710
C11	H26	1.089449
C11	H25	1.090020
C12	H28	1.089468
C12	C13	1.512149
C12	H29	1.091462
C13	H30	1.089654
C13	H31	1.089832
C13	H32	1.090420

Total SCF energy

	Value	Units
Total Energy	-1604.67026637	Eh
Nuclear Repulsion	1304.99011177	Eh
Electronic Energy	-2909.66037814	Eh
One Electron Energy	-4803.50592905	Eh
Two Electron Energy	1893.84555091	Eh
Potential Energy	-3205.02472440	Eh
Kinetic Energy	1600.35445803	Eh
Virial Ratio	2.00269678
Dispersion correction	-0.014476217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33125	3.78986	0.45860
y	8.30404	-8.17994	0.12410
z	7.29930	-6.24810	1.05120
μ [Debye]			2.93215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67026637	Eh
Final Single Point Energy	-1604.68474259
Nuclear Repulsion	1304.99011177	Eh
Dispersion correction	-0.014476217	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License